GENERAL INFO

Title: /31 31_PhI_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474576
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H14BIN
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -956.683380437 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8781 1.8466 1.5143 8.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2879 -129.5856 -107.7812 8.9224 1.7610 0.5565

JOB |

Energies

Energy Value Units
SCF Done: -956.683380437 Eh
Zero-point correction 0.252011 Eh
Thermal correction to Energy 0.267443 Eh
Thermal correction to Enthalpy 0.268387 Eh
Thermal correction to Gibbs Free Energy 0.203659 Eh
Sum of electronic and zero-point Energies -956.431369 Eh
Sum of electronic and thermal Energies -956.415937 Eh
Sum of electronic and thermal Enthalpies -956.414993 Eh
Sum of electronic and thermal Free Energies -956.479722 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8780 1.8466 1.5143 8.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2880 -129.5856 -107.7812 8.9224 1.7610 0.5565

JOB |

Energies

Energy Value Units
SCF Done: -957.388996881 Eh

Energy Value Units
HF -957.3889969 Eh

Spin

S^2

S**2 before annihilation = 0.7611

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7379 1.7271 1.5310 8.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1138 -130.0221 -108.0745 8.7996 2.0799 0.4788

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